methyl (Z)-3-amino-2-(2-deuteriophenyl)but-2-enoate

C11H13NO2 — CID 135038301

IUPACmethyl (Z)-3-amino-2-(2-deuteriophenyl)but-2-enoate
SMILES[2H]c1ccccc1/C(C(=O)OC)=C(\C)N
InChIInChI=1S/C11H13NO2/c1-8(12)10(11(13)14-2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3/b10-8-/i6D
InChIKeyNKHKLWVDGFAHRZ-FBRVCRDNSA-N
MW192.24 g/mol
LogP1.55
Rot. Bonds2

About methyl (Z)-3-amino-2-(2-deuteriophenyl)but-2-enoate

methyl (Z)-3-amino-2-(2-deuteriophenyl)but-2-enoate (PubChem CID 135038301) has the molecular formula C11H13NO2 and a molecular weight of 192.24 g/mol. Its IUPAC name is methyl (Z)-3-amino-2-(2-deuteriophenyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-amino-2-(2-deuteriophenyl)but-2-enoate
PubChem CID135038301
Molecular FormulaC11H13NO2
Molecular Weight192.24 g/mol
Exact Mass192.10
IUPAC Namemethyl (Z)-3-amino-2-(2-deuteriophenyl)but-2-enoate
SMILES[2H]c1ccccc1/C(C(=O)OC)=C(\C)N
InChIInChI=1S/C11H13NO2/c1-8(12)10(11(13)14-2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3/b10-8-/i6D
InChIKeyNKHKLWVDGFAHRZ-FBRVCRDNSA-N
XLogP1.55
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-amino-2-(2-deuteriophenyl)but-2-enoate?
The IUPAC name of methyl (Z)-3-amino-2-(2-deuteriophenyl)but-2-enoate (CID 135038301) is methyl (Z)-3-amino-2-(2-deuteriophenyl)but-2-enoate.
What is the SMILES notation for methyl (Z)-3-amino-2-(2-deuteriophenyl)but-2-enoate?
The canonical SMILES for methyl (Z)-3-amino-2-(2-deuteriophenyl)but-2-enoate is [2H]c1ccccc1/C(C(=O)OC)=C(\C)N.
What is the InChIKey of methyl (Z)-3-amino-2-(2-deuteriophenyl)but-2-enoate?
The InChIKey is NKHKLWVDGFAHRZ-FBRVCRDNSA-N. The full InChI is InChI=1S/C11H13NO2/c1-8(12)10(11(13)14-2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3/b10-8-/i6D.
What are the key properties of methyl (Z)-3-amino-2-(2-deuteriophenyl)but-2-enoate?
methyl (Z)-3-amino-2-(2-deuteriophenyl)but-2-enoate has a molecular weight of 192.24 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-amino-2-(2-deuteriophenyl)but-2-enoate is sourced from PubChem (CID 135038301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).